1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
|
# Copyright (C) 2001 Quantum ESPRESSO
#
# This program is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 2
# of the License. See the file `License' in the root directory
# of the present distribution.
include ./ENVIRONMENT
default :
@echo 'To run Quantum ESPRESSO test-suite, type at the shell prompt:'
@echo ' '
@echo ' make target'
@echo ' '
@echo 'where <target> identifies an action'
@echo ' run-tests : run-tests-serial (default)'
@echo ' run-tests-serial : run all tests in SERIAL'
@echo ' run-tests-XX-serial : run tests for XX={pw,cp,ph,epw,hp} only, as above'
@echo ' run-tests-parallel : run all tests in PARALLEL (4 MPI)'
@echo ' run-tests-XX-parallel : run tests for XX={pw,cp,ph,epw,hp} only, as above'
@echo ' run-custom-test testdir=DIR : run test in DIR only (serial)'
@echo ' run-custom-test-parallel testdir=DIR : run test in DIR only (parallel 4 MPI)'
@echo ' compare : compare last output with reference'
@echo ' pseudo : download needed PPs into ESPRESSO_PSEUDO'
@echo ' clean : clean stdout/sderr of all tests'
@echo ' '
@echo 'For additional advanced commands and settings please manually inspect'
@echo 'ENVIRONMENT and Makefile files'
prolog :
@sed "s|XXXXXX|$(ESPRESSO_ROOT)|g" < userconfig.tmp > userconfig
pseudo :
run-tests : run-tests-serial
run-tests-serial : run-tests-pw-serial run-tests-cp-serial run-tests-ph-serial run-tests-epw-serial run-tests-hp-serial
run-tests-parallel : run-tests-pw-parallel run-tests-cp-parallel run-tests-ph-parallel run-tests-epw-parallel run-tests-hp-parallel
run-tests-cp-serial : prolog pseudo
@if ! test -d $(ESPRESSO_TMPDIR); then mkdir $(ESPRESSO_TMPDIR); fi
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=cp_all
run-tests-cp-parallel : prolog pseudo
@if ! test -d $(ESPRESSO_TMPDIR); then mkdir $(ESPRESSO_TMPDIR); fi
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=cp_all
run-tests-pw-serial : prolog pseudo
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=pw_all
run-tests-pw-parallel : prolog pseudo
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=pw_all
run-tests-ph-serial : prolog pseudo
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=ph_all
run-tests-ph-parallel : prolog pseudo
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=ph_all
run-tests-epw-serial : prolog pseudo
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=epw_partial
run-tests-epw-parallel : prolog pseudo
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=epw_all
run-tests-zg-serial : prolog
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=zg_all
run-tests-zg-parallel : prolog
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=zg_all
run-tests-hp-serial : prolog pseudo
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=hp_all
run-tests-hp-parallel : prolog pseudo
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=hp_all
run-tests-pp-serial : prolog pseudo
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=pp_all
run-tests-pp-parallel : prolog pseudo
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=pp_all
run-travis : clean prolog pseudo
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=epw_base
run-custom-test : run-custom-test-serial
run-custom-test-serial : prolog pseudo
@if test -d $(testdir); then \
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=$(testdir) ; fi
run-custom-test-parallel : prolog pseudo
@if test -d $(testdir); then \
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=$(testdir) ; fi
run-tests-xsd-pw-serial : prolog pseudo
cd xsd_pw ; for file in ./*.in ; do \
echo "Running using $$file" ; \
env QE_USE_MPI=0 ../run-pw.sh -in $$file &> $$file.out ; \
python ../validate_xsd_pw.py $$file; \
done ; cd ..
create-reference-cp : pseudo prolog
@if ! test -d $(ESPRESSO_TMPDIR); then mkdir $(ESPRESSO_TMPDIR); fi
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --category=cp_all make-benchmarks
create-reference-pw : pseudo prolog
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --category=pw_all make-benchmarks
create-reference-epw : pseudo prolog
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --category=epw_all make-benchmarks
compare : compare-cp compare-pw compare-ph compare-epw
compare-cp : prolog
${TESTCODE_DIR}/bin/testcode.py --category=cp_all --verbose compare 2>&1 | tee out.CP.`date +%Y%m%d_%H%M%S`
compare-pw : prolog
${TESTCODE_DIR}/bin/testcode.py --category=pw_all --verbose compare 2>&1 | tee out.PW.`date +%Y%m%d_%H%M%S`
compare-ph : prolog
${TESTCODE_DIR}/bin/testcode.py --category=ph_all --verbose compare 2>&1 | tee out.PH.`date +%Y%m%d_%H%M%S`
compare-epw : prolog
${TESTCODE_DIR}/bin/testcode.py --category=epw_all --verbose compare 2>&1 | tee out.EPW.`date +%Y%m%d_%H%M%S`
clean:
# output files
@rm -rf pw_*/test* ph_*/test* cp_*/test* hp_*/test* pp_*/test* epw_*/test* zg_*/test*
# error files
@rm -rf pw_*/CRASH ph_*/CRASH* cp_*/CRASH hp_*/CRASH pp_*/CRASH epw_*/CRASH zg_*/CRASH
# pwscf data files
@rm -rf pw_*/pwscf.* ph_*/pwscf.* pp_*/pwscf.* epw_*/pwscf.*
# cp data files
@rm -rf cp_si/si_*.* cp_o2/o2_*.* cp_h2o*/h2o_*.* cp_sio2/sio2_*.*
@rm -rf cp_si/si.??? cp_o2/o2.??? cp_h2o*/h2o.??? cp_sio2/sio2.???
# Special case for 'pw_vc-relax' test-case
@rm -f pw_vc-relax/ave pw_vc-relax/e pw_vc-relax/tv pw_vc-relax/p pw_vc-relax/eal pw_vc-relax/avec
# Special case for 'noexe_langevin' test-case
@rm -f noexe_langevin/trajectory-pwscf.xyz
# Special case for PH
@for x in `find ph_* -name "*dyn"`; do rm -rf $$x; done
# Cleaning PH final files
@rm -rf ph_*/_ph0 ph_*/*.save ph_*/*.xml ph_*/a2F.* ph_*/*.dyn? ph_*/*.dyn?? ph_*/alpha2F.dat \
ph_*/dyna2F ph_*/elph.gamma* ph_*/gam.lines ph_*/lambda ph_*/lambda.dat \
ph_*/elph_dir ph_*/Al444.* ph_*/matdyn.modes ph_*/phonon.dos
@rm -rf ph_metal/aluminum.* ph_base/carbon.* ph_base/nickel.* ph_base/nickelpaw.* ph_base/silicon.* \
ph_U_metal_us/iron.* ph_U_insulator_us/bn.* ph_U_metal_paw/nickel.* ph_U_insulator_paw/bn.*
# Special case for PH dvscf_q2r
@rm -rf ph_interpol*/w_pot/ ph_interpol*/*.dyn*.elph.* ph_interpol*/*.wfc* ph_interpol*/*.dyn.freq
# Special case for PH ahc
@rm -rf ph_ahc*/wpot*/ ph_ahc*/selfen_*.dat ph_ahc*/diam.modes? ph_ahc*/*.ifc ph_ahc*/ahc_dir* \
ph_ahc*/*.wfc*
# Cleaning HP final files
@rm -rf hp_*/HP hp_*/*hub* hp_*/*.xml hp_*/*.wfc* hp_*/*.save hp_*/*Hubbard_parameters* \
hp_*/*HubbardV* hp_*/*mix* hp_*/*parameters.out
# Cleaning EPW final files
@rm -rf epw_*/_ph0 epw_*/*.save epw_*/*.wfc* epw_*/*.dyn* \
epw_*/*.qdos_* epw_*/*.P epw_*/*.wout epw_*/*.fmt epw_*/*.pade* \
epw_*/*.epmat_wanep epw_*/*.kgmap epw_*/*.nnkp epw_*/*.epmatwp* \
epw_*/*.acon_iso_* epw_*/*.a2f* epw_*/*.phdos* epw_*/*.lambda \
epw_*/*.kmap epw_*/*.lambda_k_pairs epw_*/*.ukk epw_*/*.imag_aniso* \
epw_*/*.win epw_*/*.imag_iso* epw_*/*.chk epw_*/*.freq \
epw_*/*.epmatwp epw_*/*.epwane epw_*/*.ephmat epw_*/epsilon2* \
epw_*/*.H epw_*/*.epb* epw_*/*self epw_*/*.res* epw_*/*.01 \
epw_*/*.kpt epw_*/*.gnu epw_*/*.eig epw_*/*.lambda_FS epw_*/*.sigma_restart* \
epw_*/specfun* epw_*/linewidth.* epw_*/*.tau_restart* epw_*/lambda.phself* \
epw_*/*_elcond_* epw_*/fort.* epw_*/decay.* epw_*/scattering_rate* \
epw_*/*.fc.* epw_*/*_band.dat epw_*/*F_restart* epw_*/*F_restart_CB* \
epw_*/*.mmn epw_*/*.epmatkq* epw_*/*.epmatkqcb* epw_*/sparse* \
epw_*/*.Fin_restart* epw_*/*.Fin_restartcb* epw_*/*.acon_iso_* \
epw_*/*.bvec epw_*/*.fc epw_*/*.xml epw_*/*.labelinfo.dat \
epw_*/Fepmatkq1 epw_*/Fepmatkqcb1 epw_*/Fsparse epw_*/Fsparsecb \
epw_*/inv_taucb_tmp epw_*/inv_tau_tmp epw_*/*.cube epw_*/EPW.bib
# Special cases for EPW
@rm -rf epw_base/save epw_super/save epw_pl/save/ epw_polar/save/ \
epw_trev/save epw_trev_uspp/save epw_trev_paw/save \
epw_mob/save epw_mob_ibte/save epw_mob_ibte_sym/save epw_mob_polar/save
# Cleaning ZG final files
@rm -f zg_conf/equil_pos.txt zg_conf/ZG-*_0.020.dat
@rm -f userconfig
# Calling 'purge' means remove all reference outputs... be careful!
purge: clean
@for x in `find pw_* -name "benchmark*"`; do rm -rf $$x; done
@for x in `find cp_* -name "benchmark*"`; do rm -rf $$x; done
|
